K3CuNCl4O3
Alexandria ALEXAlex-ID: agm010529962 · Space group: Pnma (#62)
Basic Information
Formula
K3CuNCl4O3
Alex-ID
agm010529962
Elements
5
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,132.31
ų
Cell a
9.4567
Å
Cell b
9.7557
Å
Cell c
12.2734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3CuNCl4O3
K
12.00 · 25.0%
Cu
4.00 · 8.3%
N
4.00 · 8.3%
Cl
16.00 · 33.3%
O
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0226
eV/atom
Formation energy
-1.5858
eV/atom
Corrected total energy
-217.3542
eV
Raw total energy
-208.9267
eV
Electronic Structure
Indirect band gap
0.0046
eV
Direct band gap
0.0141
eV
DOS at Fermi level
40.8472
Total magnetisation
4.1535
μB
Additional Information
Prototype ID
ABC3D3E4_0_spg62
Decomposition
K2CuCl4 KNO3
Computed at
2024-08-25 00:05:32.844453
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010529962).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010529962
data_agm010529962
_cell_length_a 9.45675
_cell_length_b 9.75571
_cell_length_c 12.27343
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1132.31407
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.86570 0.51085 0.69142 1.00000
K2 K 0.36570 0.98915 0.80858 1.00000
K3 K 0.92295 0.25000 0.96187 1.00000
K4 K 0.86570 0.98915 0.69142 1.00000
K5 K 0.63430 0.48915 0.19142 1.00000
K6 K 0.13430 0.48915 0.30858 1.00000
K7 K 0.07705 0.75000 0.03813 1.00000
K8 K 0.63430 0.01085 0.19142 1.00000
K9 K 0.57705 0.75000 0.46187 1.00000
K10 K 0.42295 0.25000 0.53813 1.00000
K11 K 0.13430 0.01085 0.30858 1.00000
K12 K 0.36570 0.51085 0.80858 1.00000
Cu1 Cu 0.67025 0.75000 0.91242 1.00000
Cu2 Cu 0.17025 0.75000 0.58758 1.00000
Cu3 Cu 0.82975 0.25000 0.41242 1.00000
Cu4 Cu 0.32975 0.25000 0.08758 1.00000
N1 N 0.65233 0.25000 0.73432 1.00000
N2 N 0.84767 0.75000 0.23432 1.00000
N3 N 0.15233 0.25000 0.76568 1.00000
N4 N 0.34767 0.75000 0.26568 1.00000
Cl1 Cl 0.19418 0.43291 0.04415 1.00000
Cl2 Cl 0.88092 0.25000 0.22916 1.00000
Cl3 Cl 0.80582 0.56709 0.95585 1.00000
Cl4 Cl 0.30582 0.93291 0.54415 1.00000
Cl5 Cl 0.30582 0.56709 0.54415 1.00000
Cl6 Cl 0.69418 0.43291 0.45585 1.00000
Cl7 Cl 0.19418 0.06709 0.04415 1.00000
Cl8 Cl 0.54708 0.25000 0.01308 1.00000
Cl9 Cl 0.80582 0.93291 0.95585 1.00000
Cl10 Cl 0.69418 0.06709 0.45585 1.00000
Cl11 Cl 0.45292 0.75000 0.98692 1.00000
Cl12 Cl 0.38092 0.25000 0.27084 1.00000
Cl13 Cl 0.04708 0.25000 0.48692 1.00000
Cl14 Cl 0.95292 0.75000 0.51308 1.00000
Cl15 Cl 0.61908 0.75000 0.72916 1.00000
Cl16 Cl 0.11908 0.75000 0.77084 1.00000
O1 O 0.58982 0.13708 0.71785 1.00000
O2 O 0.58982 0.36292 0.71785 1.00000
O3 O 0.91018 0.63708 0.21785 1.00000
O4 O 0.28134 0.25000 0.73610 1.00000
O5 O 0.71866 0.75000 0.26390 1.00000
O6 O 0.08982 0.13708 0.78215 1.00000
O7 O 0.21866 0.75000 0.23610 1.00000
O8 O 0.78134 0.25000 0.76390 1.00000
O9 O 0.41018 0.63708 0.28215 1.00000
O10 O 0.91018 0.86292 0.21785 1.00000
O11 O 0.41018 0.86292 0.28215 1.00000
O12 O 0.08982 0.36292 0.78215 1.00000
